N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide

C20H14F6N2O2 — CID 16590769

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N2O2/c1-11-15-4-2-3-5-16(15)18(30)28(11)7-6-17(29)27-14-9-12(19(21,22)23)8-13(10-14)20(24,25)26/h2-5,8-10H,1,6-7H2,(H,27,29)
InChIKeyCGJCROJIEBNWOC-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.18
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide

N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide (PubChem CID 16590769) has the molecular formula C20H14F6N2O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
PubChem CID16590769
Molecular FormulaC20H14F6N2O2
Molecular Weight428.33 g/mol
Exact Mass428.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N2O2/c1-11-15-4-2-3-5-16(15)18(30)28(11)7-6-17(29)27-14-9-12(19(21,22)23)8-13(10-14)20(24,25)26/h2-5,8-10H,1,6-7H2,(H,27,29)
InChIKeyCGJCROJIEBNWOC-UHFFFAOYSA-N
XLogP5.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-methylidene-3-oxoisoindol-2-yl)-N-naphthalen-2-ylpropanamide
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N-(3-chloro-4-methoxyphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16591915
propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate
CID 16598611
3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 113202215
3-(1-methylidene-3-oxoisoindol-2-yl)-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 95352780
N-(2,3-dimethylphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
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N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16591753
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
N-[3,5-bis(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 5140330
N-(2,4-dimethoxyphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
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N-(4-anilinophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1301535

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide (CID 16590769) is N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide is C=C1c2ccccc2C(=O)N1CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The InChIKey is CGJCROJIEBNWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N2O2/c1-11-15-4-2-3-5-16(15)18(30)28(11)7-6-17(29)27-14-9-12(19(21,22)23)8-13(10-14)20(24,25)26/h2-5,8-10H,1,6-7H2,(H,27,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide has a molecular weight of 428.33 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide is sourced from PubChem (CID 16590769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).